Applications of a quantum virial theorem to kronig and penney's model and to a diatomic molecule in static approximation
- 1 March 1976
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 10 (2) , 225-231
- https://doi.org/10.1002/qua.560100204
Abstract
Kronig and Penney's model is used to test a new formulation of quantum virial theorem for periodic systems. It is shown that the corrective term to the usual formulation of the virial theorem corresponding to boundary conditions is of importance and gives correct energy values for the system. Application of the virial theorem to a diatomic molecule also shows an important boundary condition correction if the distance of the nuclei is slightly different from equilibrium position, in accordance with the above correction.Keywords
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